N,N'-bis(pyridin-1-ium-2-ylmethyl)oxamide;bis(3,5-dicarboxybenzoate)

C32H26N4O14 — CID 139087948

IUPACN,N'-bis(pyridin-1-ium-2-ylmethyl)oxamide;bis(3,5-dicarboxybenzoate)
SMILESO=C(NCc1cccc[nH+]1)C(=O)NCc1cccc[nH+]1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C14H14N4O2.2C9H6O6/c19-13(17-9-11-5-1-3-7-15-11)14(20)18-10-12-6-2-4-8-16-12;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-8H,9-10H2,(H,17,19)(H,18,20);2*1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyCSQGZUNILFCDRO-UHFFFAOYSA-N
MW690.57 g/mol
LogP-1.86
Rot. Bonds10

About N,N'-bis(pyridin-1-ium-2-ylmethyl)oxamide;bis(3,5-dicarboxybenzoate)

N,N'-bis(pyridin-1-ium-2-ylmethyl)oxamide;bis(3,5-dicarboxybenzoate) (PubChem CID 139087948) has the molecular formula C32H26N4O14 and a molecular weight of 690.57 g/mol. Its IUPAC name is N,N'-bis(pyridin-1-ium-2-ylmethyl)oxamide;bis(3,5-dicarboxybenzoate).

Molecular Properties

Compound NameN,N'-bis(pyridin-1-ium-2-ylmethyl)oxamide;bis(3,5-dicarboxybenzoate)
PubChem CID139087948
Molecular FormulaC32H26N4O14
Molecular Weight690.57 g/mol
Exact Mass690.14
IUPAC NameN,N'-bis(pyridin-1-ium-2-ylmethyl)oxamide;bis(3,5-dicarboxybenzoate)
SMILESO=C(NCc1cccc[nH+]1)C(=O)NCc1cccc[nH+]1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C14H14N4O2.2C9H6O6/c19-13(17-9-11-5-1-3-7-15-11)14(20)18-10-12-6-2-4-8-16-12;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-8H,9-10H2,(H,17,19)(H,18,20);2*1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyCSQGZUNILFCDRO-UHFFFAOYSA-N
XLogP-1.86
TPSA315.94 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.57
LogP ≤ 5-1.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(pyridin-1-ium-2-ylmethyl)oxamide;bis(3,5-dicarboxybenzoate)?
The IUPAC name of N,N'-bis(pyridin-1-ium-2-ylmethyl)oxamide;bis(3,5-dicarboxybenzoate) (CID 139087948) is N,N'-bis(pyridin-1-ium-2-ylmethyl)oxamide;bis(3,5-dicarboxybenzoate).
What is the SMILES notation for N,N'-bis(pyridin-1-ium-2-ylmethyl)oxamide;bis(3,5-dicarboxybenzoate)?
The canonical SMILES for N,N'-bis(pyridin-1-ium-2-ylmethyl)oxamide;bis(3,5-dicarboxybenzoate) is O=C(NCc1cccc[nH+]1)C(=O)NCc1cccc[nH+]1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of N,N'-bis(pyridin-1-ium-2-ylmethyl)oxamide;bis(3,5-dicarboxybenzoate)?
The InChIKey is CSQGZUNILFCDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2.2C9H6O6/c19-13(17-9-11-5-1-3-7-15-11)14(20)18-10-12-6-2-4-8-16-12;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-8H,9-10H2,(H,17,19)(H,18,20);2*1-3H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of N,N'-bis(pyridin-1-ium-2-ylmethyl)oxamide;bis(3,5-dicarboxybenzoate)?
N,N'-bis(pyridin-1-ium-2-ylmethyl)oxamide;bis(3,5-dicarboxybenzoate) has a molecular weight of 690.57 g/mol, XLogP of -1.86, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(pyridin-1-ium-2-ylmethyl)oxamide;bis(3,5-dicarboxybenzoate) is sourced from PubChem (CID 139087948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).